5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid

C25H19F4N3O2 — CID 158051767

IUPAC5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(C(F)(F)F)cnc2c1C=CC2
InChIInChI=1S/C25H19F4N3O2/c1-11(2)19-21(20-14-4-3-5-17(14)31-10-16(20)25(27,28)29)23(24(33)34)32-22(19)15-8-12(26)9-18-13(15)6-7-30-18/h3-4,6-11,30,32H,5H2,1-2H3,(H,33,34)
InChIKeyFJOKROAZHFRACH-UHFFFAOYSA-N
MW469.44 g/mol
LogP6.77
Rot. Bonds4

About 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 158051767) has the molecular formula C25H19F4N3O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID158051767
Molecular FormulaC25H19F4N3O2
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(C(F)(F)F)cnc2c1C=CC2
InChIInChI=1S/C25H19F4N3O2/c1-11(2)19-21(20-14-4-3-5-17(14)31-10-16(20)25(27,28)29)23(24(33)34)32-22(19)15-8-12(26)9-18-13(15)6-7-30-18/h3-4,6-11,30,32H,5H2,1-2H3,(H,33,34)
InChIKeyFJOKROAZHFRACH-UHFFFAOYSA-N
XLogP6.77
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Chromopyrrolic acid
CID 11326613
Protodeoxyviolaceinate
CID 90657759
Pityriacitrin B
CID 56649543
US9682968, Example-16
CID 90467761
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
CID 146350069
3,3'-(phenylmethylene)bis(1H-indole-2-carboxylic acid)
CID 2966039
5-[[2-[[3-Cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71452105
5-[[2-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453936
5-[[1-[[3-Cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71461065
CID 146315785
CID 146315785
Lycogarubicacid methyl ester
CID 11338520

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 158051767) is 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(C(F)(F)F)cnc2c1C=CC2.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is FJOKROAZHFRACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2/c1-11(2)19-21(20-14-4-3-5-17(14)31-10-16(20)25(27,28)29)23(24(33)34)32-22(19)15-8-12(26)9-18-13(15)6-7-30-18/h3-4,6-11,30,32H,5H2,1-2H3,(H,33,34).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 469.44 g/mol, XLogP of 6.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[3-(trifluoromethyl)-7H-cyclopenta[b]pyridin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 158051767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).